2-butylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide

C8H14F3NOS — CID 112781221

IUPAC2-butylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCCSCC(=O)NCC(F)(F)F
InChIInChI=1S/C8H14F3NOS/c1-2-3-4-14-5-7(13)12-6-8(9,10)11/h2-6H2,1H3,(H,12,13)
InChIKeyUTDBCRYREGKYSO-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.20
Rot. Bonds6

About 2-butylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide

2-butylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 112781221) has the molecular formula C8H14F3NOS and a molecular weight of 229.27 g/mol. Its IUPAC name is 2-butylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-butylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID112781221
Molecular FormulaC8H14F3NOS
Molecular Weight229.27 g/mol
Exact Mass229.07
IUPAC Name2-butylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCCSCC(=O)NCC(F)(F)F
InChIInChI=1S/C8H14F3NOS/c1-2-3-4-14-5-7(13)12-6-8(9,10)11/h2-6H2,1H3,(H,12,13)
InChIKeyUTDBCRYREGKYSO-UHFFFAOYSA-N
XLogP2.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-butylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butylsulfanyl-N-(2-methylprop-2-enyl)acetamide
CID 114618404
N-butyl-2-octylsulfanylacetamide
CID 4583267
N-(2-ethyl-2-hydroxybutyl)-2-propylsulfanylacetamide
CID 111463255
2-butylsulfanyl-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 82724054
N-butyl-2-(3-hydroxypropylsulfanyl)acetamide
CID 66127230
ethyl 4-[(2-butylsulfanylacetyl)amino]butanoate
CID 60625559
2-(3-hydroxybutan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 103706056
2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 115659689
2-[2-(1-adamantyl)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 112769079
N-benzyl-2-butylsulfanylacetamide
CID 112781296
3-[(2-butylsulfanylacetyl)amino]-2,2,3-trimethylbutanoic acid
CID 65261294
2-pentylsulfanylacetohydrazide
CID 107760927

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-butylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide (CID 112781221) is 2-butylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-butylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-butylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide is CCCCSCC(=O)NCC(F)(F)F.
What is the InChIKey of 2-butylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is UTDBCRYREGKYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NOS/c1-2-3-4-14-5-7(13)12-6-8(9,10)11/h2-6H2,1H3,(H,12,13).
What are the key properties of 2-butylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
2-butylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 229.27 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 112781221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).